Calcium carbonate-¹³C - ≥99 atom% 13C , CAS No.287389-46-2

CAS: 287389-46-2 Cat. No.: C473899 Molecular Weight: 101.08 EC Number: 689-480-6

GRADE & PURITY ≥96%(SDS-PAGE)

Synonyms

EEW9SD7PYW | Calcium carbonate-13C, 99 atom % 13C | J-017233 | Carbonic-13C acid, calcium salt | Calcium (13C)Carbonate | CALCIUM CARBONATE (13C) | calcium;oxo(113C)methanediolate | Kalk 13C | Carbonic-13C acid, calcium salt (1:1) | D10802 | Calcium carbo

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

EEW9SD7PYW | Calcium carbonate-13C, 99 atom % 13C | J-017233 | Carbonic-13C acid, calcium salt | Calcium (13C)Carbonate | CALCIUM CARBONATE (13C) | calcium;oxo(113C)methanediolate | Kalk 13C | Carbonic-13C acid, calcium salt (1:1) | D10802 | Calcium carbo

Specifications & Purity

≥99 atom% 13C

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥96%(SDS-PAGE)

Names and Identifiers

• Canonical Smiles: C(=O)([O-])[O-].[Ca+2]
• IUPAC Name: calcium;oxo(113C)methanediolate
• InChIKey: VTYYLEPIZMXCLO-YTBWXGASSA-L
• INCHI: 1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2/i1+1
• Isomeric SMILES: [13C](=O)([O-])[O-].[Ca+2]
• Molecular Weight: 101.08
• Reaxy-Rn: 8008338
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8008338&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic carbonic acids and derivatives
      • Subclass Organic carbonic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic carbonic acids and derivatives
• Subclass: Organic carbonic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic carbonic acids
• Alternative Parents: Carbonate salts Organic calcium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbonate salt - Carbonic acid - Organic calcium salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic carbonic acids. These are compounds comprising the carbonic acid functional group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Melt Point(°C): 825° C (lit.)
• Molecular Weight: 101.080 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 100.951 Da
• Monoisotopic Mass: 100.951 Da
• Topological Polar Surface Area: 63.200 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 18.800
• Isotope Atom Count: 1
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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